Crystal structure of synthesized CuGaTe2 determined by X-ray powder diffraction using the Rietveld method

A full profile X-ray powder diffraction structure refinement has been carried out on a sample of synthesized CuGaTe₂ using graphite monocromatized CuK step-scan data and a profile shape of the Pearson VII type. The most satisfactory convergence was achieved at R _p = 0.0666, R _wp = 0.0884, R _B = 0.0106 and R _F = 0.0102. The derived structural parameters at 26.5°C are: a = 0.602348(7), c = 1.193979(2) nm and x(Te) = 0.256(6). The ratio between lattice parameters, = c/2a = 0.9911 (0), differs from 1.0, indicating a tetragonal distortion, and non-ideal anion displacements, x(Te)1/4, is manifested by the existence of bond alternation of Cu-Te and Ga-Te with interatomic distances of 0.262(5) and 0.2578(5) nm, respectively. These results show a light tetrahedral deformation produced by four-fold tetrahedra of the copper cation in the CuGaTe₂ chalcopyrite-type structure.